Receptor
PDB id Resolution Class Description Source Keywords
1IE8 1.52 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE NUCLEAR RECEPTOR FOR VITAMIN D LIGA DOMAIN BOUND TO KH1060 HOMO SAPIENS VDR KH1060 GENE REGULATION
Ref.: CRYSTAL STRUCTURES OF THE VITAMIN D RECEPTOR COMPLE SUPERAGONIST 20-EPI LIGANDS. PROC.NATL.ACAD.SCI.USA V. 98 5491 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KH1 A:500;
Valid;
none;
submit data
460.689 C29 H48 O4 CCC(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DB1 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE NUCLEAR RECEPTOR FOR VITAMIN D COMP VITAMIN D HOMO SAPIENS COMPLEX GENE REGULATION
Ref.: THE CRYSTAL STRUCTURE OF THE NUCLEAR RECEPTOR FOR V BOUND TO ITS NATURAL LIGAND. MOL.CELL V. 5 173 2000
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
2 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
3 2HAS - C3O C30 H50 O4 CCCO[C@H]1....
4 1S0Z - EB1 C30 H46 O3 CCC(CC)(C=....
5 3AZ1 - DS2 C27 H38 O5 CCC(CC)(c1....
6 1IE9 - VDX C27 H44 O3 C[C@H](CCC....
7 2HAM - C33 C30 H50 O3 CCC[C@H]1[....
8 2HB8 - MVD C28 H46 O3 C[C@H]1[C@....
9 3CS4 - COV C28 H44 O4 C[C@]12CCC....
10 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
11 3M7R - VDX C27 H44 O3 C[C@H](CCC....
12 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
13 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
14 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
15 1TXI - TX5 C27 H40 O3 C[C@H](CC#....
16 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
17 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
18 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
19 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
20 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
21 5YT2 - 90O C29 H48 O4 C[C@H](CCC....
22 5GIE Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
23 2HB7 - O1C C30 H50 O4 C[C@H](CCC....
24 3VHW - VHW C34 H50 O7 CCC1(CC/C(....
25 2HAR - OCC C30 H50 O5 C[C@H](CCC....
26 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
27 3TKC - FMV C28 H40 O4 C[C@H](c1c....
28 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
29 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
30 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
31 5YSY - 90L C29 H48 O4 C[C@H](CCC....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4Q0A Kd = 0.33 uM 4OA C24 H40 O3 C[C@H](CCC....
2 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
3 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
4 2HAS - C3O C30 H50 O4 CCCO[C@H]1....
5 1S0Z - EB1 C30 H46 O3 CCC(CC)(C=....
6 3AZ1 - DS2 C27 H38 O5 CCC(CC)(c1....
7 1IE9 - VDX C27 H44 O3 C[C@H](CCC....
8 2HAM - C33 C30 H50 O3 CCC[C@H]1[....
9 2HB8 - MVD C28 H46 O3 C[C@H]1[C@....
10 3CS4 - COV C28 H44 O4 C[C@]12CCC....
11 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
12 3M7R - VDX C27 H44 O3 C[C@H](CCC....
13 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
14 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
15 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
16 1TXI - TX5 C27 H40 O3 C[C@H](CC#....
17 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
18 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
19 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
20 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
21 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
22 5YT2 - 90O C29 H48 O4 C[C@H](CCC....
23 5GIE Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
24 2HB7 - O1C C30 H50 O4 C[C@H](CCC....
25 3VHW - VHW C34 H50 O7 CCC1(CC/C(....
26 2HAR - OCC C30 H50 O5 C[C@H](CCC....
27 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
28 3TKC - FMV C28 H40 O4 C[C@H](c1c....
29 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
30 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
31 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
32 5YSY - 90L C29 H48 O4 C[C@H](CCC....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4Q0A Kd = 0.33 uM 4OA C24 H40 O3 C[C@H](CCC....
2 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
3 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
4 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
5 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
6 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
7 2HAS - C3O C30 H50 O4 CCCO[C@H]1....
8 1S0Z - EB1 C30 H46 O3 CCC(CC)(C=....
9 3AZ1 - DS2 C27 H38 O5 CCC(CC)(c1....
10 1IE9 - VDX C27 H44 O3 C[C@H](CCC....
11 2HAM - C33 C30 H50 O3 CCC[C@H]1[....
12 2HB8 - MVD C28 H46 O3 C[C@H]1[C@....
13 3CS4 - COV C28 H44 O4 C[C@]12CCC....
14 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
15 3M7R - VDX C27 H44 O3 C[C@H](CCC....
16 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
17 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
18 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
19 1TXI - TX5 C27 H40 O3 C[C@H](CC#....
20 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
21 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
22 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
23 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
24 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
25 5YT2 - 90O C29 H48 O4 C[C@H](CCC....
26 5GIE Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
27 2HB7 - O1C C30 H50 O4 C[C@H](CCC....
28 3VHW - VHW C34 H50 O7 CCC1(CC/C(....
29 2HAR - OCC C30 H50 O5 C[C@H](CCC....
30 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
31 3TKC - FMV C28 H40 O4 C[C@H](c1c....
32 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
33 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
34 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
35 5YSY - 90L C29 H48 O4 C[C@H](CCC....
36 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
37 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
38 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
39 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
40 1UPW - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
41 5JY3 Ki = 12 nM 6OX C29 H28 Cl2 F2 N2 O4 S CC(C)(c1cn....
42 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KH1; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 KH1 1 1
2 VDX 0.61 0.888889
3 BIV 0.6 0.888889
4 7ZU 0.59596 0.844444
5 EB1 0.590476 0.909091
6 JC1 0.582524 0.955556
7 TX5 0.578431 0.847826
8 91W 0.572816 0.77551
9 MC9 0.564356 0.844444
10 6VH 0.545455 0.75
11 TEJ 0.542056 0.795918
12 FMV 0.542056 0.745098
13 ICJ 0.536364 0.911111
14 ZNE 0.517241 0.714286
15 8J3 0.513274 0.847826
16 8J0 0.513274 0.847826
17 M7E 0.504348 0.639344
18 VDP 0.469231 0.630769
19 0CO 0.468468 0.836735
20 COV 0.468468 0.836735
21 YSD 0.444444 0.909091
22 MVD 0.429825 0.888889
23 C3O 0.428571 0.956522
24 VDY 0.418182 0.822222
25 ZYD 0.418182 0.888889
26 C33 0.411765 0.911111
27 YS5 0.410256 0.931818
28 YA2 0.410256 0.931818
29 OCC 0.409836 0.895833
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DB1; Ligand: VDX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1db1.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
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